N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide

C16H15BrClNO — CID 114311152

IUPACN-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CBr)c2ccccc2)cc1Cl
InChIInChI=1S/C16H15BrClNO/c1-11-7-8-13(9-14(11)18)16(20)19-15(10-17)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,19,20)
InChIKeyXTHNFKDUOWZSCJ-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.51
Rot. Bonds4

About N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide

N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide (PubChem CID 114311152) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
PubChem CID114311152
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CBr)c2ccccc2)cc1Cl
InChIInChI=1S/C16H15BrClNO/c1-11-7-8-13(9-14(11)18)16(20)19-15(10-17)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,19,20)
InChIKeyXTHNFKDUOWZSCJ-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
CID 107729033
3-bromo-N-(2-chloro-1-phenylethyl)-4-methylbenzamide
CID 114300172
N-(2-bromo-1-phenylethyl)-4-hydroxy-2-methylbenzamide
CID 107673091
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183
N-(2-bromo-1-phenylethyl)-5-methylpyridine-3-carboxamide
CID 113274774
N-(2-bromo-1-phenylethyl)-2,4-dichlorobenzamide
CID 114311124
3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
3-bromo-4-methyl-N-(1-phenylbutyl)benzamide
CID 81457666
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
3-amino-4-methyl-N-(1-phenylpropyl)benzamide
CID 62304004

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide (CID 114311152) is N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NC(CBr)c2ccccc2)cc1Cl.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide?
The InChIKey is XTHNFKDUOWZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-7-8-13(9-14(11)18)16(20)19-15(10-17)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3,(H,19,20).
What are the key properties of N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide?
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide has a molecular weight of 352.66 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide is sourced from PubChem (CID 114311152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).